Catalyst Design for Green Chemistry with Generative AI

AI/ML have found applications in all aspect of chemistry-related science. While availability of reliable experimental data is currently the main challenge, the use of modern, high throughput DFT methods can help circumventing this limitation. Studies into applying ML to catalysis has often focused on process optimisation, ligand selection,1 with some statistical modelling based on experimental data. Automated exploration of ligand space has been limited to specific classes of catalyst with small variation to the ligands. This is mainly due to the much smaller number of known ligands (thousands instead of millions) available for training exploration algorithms. Nguyen group has provided an alternative solution to this, exploiting the Cambridge Structural Database (CSD) as the source of potential ligands for catalysis in combination with high throughput DFT calculations to discover new viable ligands for Ullmann-Goldberg coupling reactions. Nevertheless, exploration of novel ligand space is still a key building block for true AI-guided catalyst discovery.<br /> <br /> The project will deliver:<br /> (i) A rapid automated workflow which predicts activation energy barrier for catalytic cycles through modern high throughput DFT calculations and AI/Machine Learning with high accuracy (discriminator). <br /> (ii) An automated algorithm to explore chemical space around the most promising ligands/catalysts, based on autoencoders, leading to novel and optimised ligands/catalysts (generator). <br /> (iii) Demonstration of AutoCatD on the Ni- and Fe-catalysed coupling and C-H activation reactions.<br /> <br /> The students will benefit from expertise in Nguyen group in catalysis, high-throughput computational chemistry and AI/Machine Learning in chemistry. In addition, the student will benefit from working in the highly interdisciplinary research environment in the iPRD. A seminar programme, where aspects of green chemistry, AI and process engineering are discussed on a monthly basis, will be provided. Opportunities to present work and to network will be provided through the iPRD industrial club meetings, CheM62 meetings and RSC events in addition to inter/national green chemistry and AI conferences.

<p>Formal applications for research degree study should be made online through the <a href="https://www.leeds.ac.uk/research-applying/doc/applying-research-degrees">University's website</a>. Please state clearly in the Planned Course of Study section that you are applying for <em><strong>PHD Chemistry FT</strong></em>, in the research information section that the research degree you wish to be considered for is <em><strong>Catalyst Design for Green Chemistry with Generative AI</strong></em> as well as <a href="https://eps.leeds.ac.uk/chemistry/staff/4205/prof-bao-nguyen">Professor Bao Nguyen</a> as your proposed supervisor and in the finance section, please state clearly <em><strong>the funding that you are applying for, if you are self-funding or externally sponsored</strong></em>.</p> <p>If English is not your first language, you must provide evidence that you meet the University's minimum English language requirements (below).</p> <p><em>As an international research-intensive university, we welcome students from all walks of life and from across the world. We foster an inclusive environment where all can flourish and prosper, and we are proud of our strong commitment to student education. Across all Faculties we are dedicated to diversifying our community and we welcome the unique contributions that individuals can bring, and particularly encourage applications from, but not limited to Black, Asian, people who belong to a minority ethnic community, people who identify as LGBT+ and people with disabilities. Applicants will always be selected based on merit and ability.</em></p> <p style="margin-bottom:11px">Applications will be considered on an ongoing basis.  Potential applicants are strongly encouraged to contact the supervisors for an informal discussion before making a formal application.  We also advise that you apply at the earliest opportunity as the application and selection process may close early, should we receive a sufficient number of applications or that a suitable candidate is appointed.</p> <p style="margin-bottom:11px"><strong>Please note that you must provide the following documents in support of your application by the closing date of Monday 6 January 2025 if applying for the China Scholarship Council-University of Leeds Scholarship, Monday 3 February 2025 if applying for Leeds Doctoral Scholarship or Tuesday 1 April 2025 for Leeds Opportunity Research Scholarship.</strong></p> <p>If you are applying with external sponsorship or you are funding your own study, please ensure you provide your supporting documents at the point you submit your application:</p> <ul> <li>Full Transcripts of all degree study or if in final year of study, full transcripts to date</li> <li>Personal Statement outlining your interest in the project</li> <li>CV</li> </ul>

Applicants to research degree programmes should normally have at least a first class or an upper second class British Bachelors Honours degree (or equivalent) in an appropriate discipline. The criteria for entry for some research degrees may be higher, for example, several faculties, also require a Masters degree. Applicants are advised to check with the relevant School prior to making an application. Applicants who are uncertain about the requirements for a particular research degree are advised to contact the School or Graduate School prior to making an application.

The minimum English language entry requirement for research postgraduate research study is an IELTS of 6.0 overall with at least 5.5 in each component (reading, writing, listening and speaking) or equivalent. The test must be dated within two years of the start date of the course in order to be valid. Some schools and faculties have a higher requirement.

<p style="margin-bottom:11px"><strong>Self-Funded or externally sponsored students are welcome to apply.</strong></p> <p><strong>UK</strong> – The <a href="http://phd.leeds.ac.uk/funding/138-leeds-doctoral-scholarship-2025-faculty-of-engineering-and-physical-sciences#:~:text=Key%20facts&text=One%20Leeds%20Doctoral%20Scholarship%20is,rata%20for%20part%2Dtime%20study.">Leeds Doctoral Scholarship</a> <strong>(closing date: Monday 3 February 2025)</strong> and <a href="https://phd.leeds.ac.uk/funding/234-leeds-opportunity-research-scholarship-2022">Leeds Opportunity Research Scholarship</a> <strong>(closing date: Tuesday 1 April 2025)</strong> are available to UK applicants.  <a href="https://phd.leeds.ac.uk/funding/60-alumni-bursary">Alumni Bursary</a> is available to graduates of the University of Leeds.</p> <p>Non-UK – The <a href="https://phd.leeds.ac.uk/funding/48-china-scholarship-council-university-of-leeds-scholarships-2021">China Scholarship Council - University of Leeds Scholarship</a> is available to nationals of China <strong>(closing date: Monday 6 January 2025)</strong>. The <a href="https://phd.leeds.ac.uk/funding/73-leeds-marshall-scholarship">Leeds Marshall Scholarship</a> is available to support US citizens. <a href="https://phd.leeds.ac.uk/funding/60-alumni-bursary">Alumni Bursary</a> is available to graduates of the University of Leeds.</p> <p>You will be responsible for paying the overtime fee in full in your writing up/overtime year (£320 in Session 2024/25), but the scholarship maintenance allowance will continue to be paid for up to 6 months in the final year of award.</p> <p><strong>Important: </strong>Please note that that the award does <em><strong>not</strong></em> cover the costs associated with moving to the UK.  All such costs (<a href="https://www.leeds.ac.uk/international-visas-immigration/doc/applying-student-visa">visa, Immigration Health Surcharge</a>, flights etc) would have to be met by yourself, or you will need to find an alternative funding source. </p> <p>Please refer to the <a href="https://www.ukcisa.org.uk/">UKCISA</a> website for information regarding Fee Status for Non-UK Nationals.</p>

<p>For further information about this project, please contact Professor Bao Nguyen by email to <a href="mailto:B.Nguyen@leeds.ac.uk">B.Nguyen@leeds.ac.uk</a></p> <p>For further information about your application, please contact PGR Admissions by email to <a href="mailto:maps.pgr.admissions@leeds.ac.uk">maps.pgr.admissions@leeds.ac.uk</a></p>